PC-Compounds ::= { { id { id cid 71391253 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 5, 14, 15, 31, 15, 5, 6, 16, 17, 7, 18, 8, 9, 19, 20, 21, 11, 22, 12, 23, 11, 12, 13, 24, 25, 15, 26, 27, 28, 29, 30 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 7, below 18, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { 32719, 10, -4 }, { -50649, 10, -4 }, { -29991, 10, -4 }, { 25231, 10, -4 }, { 32275, 10, -4 }, { 10385, 10, -4 }, { 46541, 10, -4 }, { 4096, 10, -4 }, { 2789, 10, -4 }, { -17384, 10, -4 }, { -9788, 10, -4 }, { -11095, 10, -4 }, { -32229, 10, -4 }, { 34233, 10, -4 }, { -37132, 10, -4 }, { 27795, 10, -4 }, { 28908, 10, -4 }, { 26627, 10, -4 }, { 52826, 10, -4 }, { 51198, 10, -4 }, { 46787, 10, -4 }, { 9898, 10, -4 }, { 7569, 10, -4 }, { -14564, 10, -4 }, { -16898, 10, -4 }, { -36851, 10, -4 }, { -35863, 10, -4 }, { 33692, 10, -4 }, { 43941, 10, -4 }, { 26136, 10, -4 }, { -53819, 10, -4 } }, y { { -11447, 10, -4 }, { -869, 10, -3 }, { -16399, 10, -4 }, { 11196, 10, -4 }, { -1318, 10, -4 }, { 9824, 10, -4 }, { 1678, 10, -4 }, { 4553, 10, -4 }, { 13785, 10, -4 }, { 7205, 10, -4 }, { 3243, 10, -4 }, { 12474, 10, -4 }, { 5795, 10, -4 }, { -24339, 10, -4 }, { -756, 10, -3 }, { 19962, 10, -4 }, { 13373, 10, -4 }, { -4897, 10, -4 }, { 4251, 10, -4 }, { -6933, 10, -4 }, { 10003, 10, -4 }, { 1411, 10, -4 }, { 17875, 10, -4 }, { -903, 10, -4 }, { 1557, 10, -3 }, { 1372, 10, -3 }, { 6983, 10, -4 }, { -31691, 10, -4 }, { -25482, 10, -4 }, { -26483, 10, -4 }, { -17331, 10, -4 } }, z { { 6046, 10, -4 }, { -1636, 10, -4 }, { -7043, 10, -4 }, { 1586, 10, -4 }, { -399, 10, -3 }, { 1885, 10, -4 }, { -8422, 10, -4 }, { 13166, 10, -4 }, { -9123, 10, -4 }, { 2429, 10, -4 }, { 13437, 10, -4 }, { -8851, 10, -4 }, { 2721, 10, -4 }, { 309, 10, -4 }, { -2514, 10, -4 }, { -4508, 10, -4 }, { 117, 10, -2 }, { -12709, 10, -4 }, { 176, 10, -4 }, { -13301, 10, -4 }, { -15527, 10, -4 }, { 21802, 10, -4 }, { -17985, 10, -4 }, { 22276, 10, -4 }, { -17504, 10, -4 }, { -3288, 10, -4 }, { 13001, 10, -4 }, { 8392, 10, -4 }, { -4573, 10, -4 }, { -6739, 10, -4 }, { -5032, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0441581500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 335094, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25431, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10465860 250 17275388707371651505", "10968037 57 18197222434137855086", "11206711 2 16588293961030874677", "11769659 78 18343016696622374961", "11796584 16 18060423538567763239", "122479 349 9799397936794454236", "12251169 10 13254796841280205024", "124424 183 17060621097013244929", "12644460 14 15912759626189213672", "12670546 177 16806174396139479671", "12824470 246 18272653419922287347", "13675066 3 15913329065637998744", "13760787 19 18272095971764137968", "14251717 144 18334858307670644682", "14350558 41 18271812345024409013", "14576447 43 18410574024096547598", "14911166 2 16805603706808055921", "15209294 21 10880002349765834797", "15239191 94 18343861121436566351", "15375462 189 17917703617593361238", "15477762 27 18335422374442033452", "16945 1 16588020221089959705", "17834072 32 8212774079671433927", "19026448 5 18271816726044519073", "19422 9 18411421670067483288", "200 152 18410296908701500920", "20281475 54 18339362959575370224", "20645477 70 18260547805690997874", "20871999 31 17967246481970031861", "22485316 2 18411418388786361092", "22854114 59 12319743565838374729", "23402539 116 17385437696772417724", "23402655 69 17968093079805644173", "23559900 14 18272080660200661280", "2748010 2 16445334522779235801", "2871803 45 18186801361887822894", "33382 64 18340494456083381027", "4047638 21 8574440836819350997", "4175511 318 14056724560382330993", "465052 167 17346322660613167759", "474 4 9727632808422620190", "4990 188 17458343061266514081", "58051976 378 17749117699157075060", "633830 44 16950569830863151697", "76465 3 18261667061447067986", "83771 10 18409729555937154812", "9709674 26 17968387745227969666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29109, 10, -2 }, { 86, 10, -1 }, { 178, 10, -2 }, { 108, 10, -2 }, { 105, 10, -2 }, { 97, 10, -2 }, { 19, 10, -2 }, { 433, 10, -2 }, { -176, 10, -2 }, { -8, 10, -1 }, { -24, 10, -2 }, { -1, 10, -2 }, { -16, 10, -2 }, { -45, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 589712, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1708, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 95, 47, 36, 93, 84, 20, 34, 3, 59, 37, 62, 57, 83, 11, 111, 91, 8, 10, 106, 65, 80, 13, 113, 9, 116, 58, 56, 30, 31, 19, 2, 99, 78, 117, 107, 102, 67, 5, 92, 43, 61, 114, 15, 48, 76, 50, 64, 110, 94, 39, 18, 7, 70, 81, 41, 14, 29, 28, 6, 53, 35, 71, 73, 77, 87, 104, 74, 55, 33, 103, 42, 96, 100, 90, 112, 82, 16, 12, 63, 17, 68, 85, 40, 60, 45, 52, 97, 69, 26, 66, 88, 89, 105, 86, 109, 25, 54, 38, 23, 44, 22, 27, 49, 32, 108, 72, 98, 21, 115, 51, 75, 79, 46, 24, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "19", "1 -0.56", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.2", "14 0.28", "15 0.66", "2 -0.65", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.57", "31 0.5", "4 0.14", "5 0.28", "6 -0.14", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 15 anion", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }